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All results from a given calculation for BeCO3 (Beryllium Carbonate)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-278.203091
Energy at 298.15K-278.204278
HF Energy-277.251662
Nuclear repulsion energy138.149873
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1927 1829 392.43      
2 A1 1133 1075 129.73      
3 A1 872 828 159.97      
4 A1 740 703 84.07      
5 B1 794 754 27.74      
6 B1 298 283 78.58      
7 B2 1235 1172 391.95      
8 B2 760 721 89.71      
9 B2 589 559 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 4172.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3961.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pVTZ
ABC
0.42848 0.25474 0.15976

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.332
O2 0.000 0.000 1.517
Be3 0.000 0.000 -1.477
O4 0.000 1.109 -0.513
O5 0.000 -1.109 -0.513

Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C11.18491.80911.39421.3942
O21.18492.99402.31302.3130
Be31.80912.99401.46951.4695
O41.39422.31301.46952.2180
O51.39422.31301.46952.2180

picture of Beryllium Carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 Be3 78.308 C1 O5 Be3 78.308
O2 C1 O4 127.303 O2 C1 O5 127.303
O4 C1 O5 105.394 O4 Be3 O5 97.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability